#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/99/7009953.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009953
loop_
_publ_author_name
'Bayler, Angela'
'Canty, Allan J.'
'Edwards, Peter G.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Trimethyl-palladium(IV) and -platinum(IV) complexes containing
 phosphine donor ligands, including studies of
 1,5,9-triethyl-1,5,9-triphosphacyclodecane and X-ray structural
 studies of palladium(II) and palladium(IV) complexes †
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3325
_journal_paper_doi               10.1039/b004741o
_journal_year                    2000
_chemical_formula_sum            'C24 H28 F3 N2 O3 P Pd S'
_chemical_formula_weight         618.95
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.812(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   8.3640(10)
_cell_length_b                   11.493(2)
_cell_length_c                   13.860(2)
_cell_measurement_reflns_used    4856
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1281.9(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .044
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12745
_diffrn_reflns_theta_max         29.3
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .918
_exptl_absorpt_correction_T_max  .89
_exptl_absorpt_correction_T_min  .78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_refine_diff_density_max         .988
_refine_diff_density_min         -.611
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .043
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .03
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .043
_refine_ls_wR_factor_ref         .042
_reflns_d_resolution_high        .726
_reflns_d_resolution_low         13.3
_reflns_Friedel_coverage         0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -18
_reflns_number_gt                2905
_reflns_number_total             3424
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b004741o.txt
_cod_data_source_block           ajcph
_cod_original_cell_volume        1281.9(4)
_cod_original_sg_symbol_Hall     -p_2yb
_cod_original_sg_symbol_H-M      P_1_21/m_1
_cod_original_formula_sum        'C24 H28 F3 N2 O3 P1 Pd1 S1'
_cod_database_code               7009953
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,-z
-x,-y,-z
+x,1/2-y,+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd .37790(3) .25000 .08143(2) .02203(14) Uani ? ? 1.00000 ? ?
C10a .2627(4) .3725(3) -.0210(2) .0515(18) Uani ? ? 1.00000 ? ?
C10c .5658(5) .25000 .0091(3) .0321(18) Uani ? ? 1.00000 ? ?
N11 .5280(3) .13163(19) .19447(16) .0265(10) Uani ? ? 1.00000 ? ?
C12 .6473(3) .1877(3) .26582(18) .0304(12) Uani ? ? 1.00000 ? ?
C13 .7696(4) .1276(4) .3390(2) .0520(19) Uani ? ? 1.00000 ? ?
C14 .7622(6) .0047(5) .3362(3) .077(3) Uani ? ? 1.00000 ? ?
C15 .6429(6) -.0490(3) .2665(3) .071(3) Uani ? ? 1.00000 ? ?
C16 .5245(4) .0161(3) .1963(3) .0431(16) Uani ? ? 1.00000 ? ?
C17 .8928(4) .1912(5) .4104(2) .082(3) Uani ? ? 1.00000 ? ?
P1 .15247(11) .25000 .16016(7) .0219(4) Uani ? ? 1.00000 ? ?
C111 .0124(4) .1274(3) .1314(2) .0403(15) Uani ? ? 1.00000 ? ?
C121 .2363(5) .25000 .2955(3) .047(2) Uani ? ? 1.00000 ? ?
C122 .2739(5) .1442(5) .3463(3) .081(3) Uani ? ? 1.00000 ? ?
C123 .3535(6) .1470(9) .4494(3) .147(5) Uani ? ? 1.00000 ? ?
C124 .3919(9) .25000 .5003(5) .199(11) Uani ? ? 1.00000 ? ?
S1 .21977(12) -.25000 .20169(7) .0379(5) Uani ? ? 1.00000 ? ?
O11 .1637(3) -.3544(2) .14873(19) .0567(13) Uani ? ? 1.00000 ? ?
O13 .3911(4) -.25000 .2562(3) .103(3) Uani ? ? 1.00000 ? ?
C0 .1172(6) -.25000 .3026(4) .054(3) Uani ? ? 1.00000 ? ?
F1 .1592(4) -.3434(3) .36067(18) .1008(19) Uani ? ? 1.00000 ? ?
F2 -.0464(4) -.25000 .2682(3) .069(2) Uani ? ? 1.00000 ? ?
H10aA .15407 .34559 -.05193 .07700 Uiso ? ? 1.00000 ? ?
H10aB .25564 .44223 .01604 .07700 Uiso ? ? 1.00000 ? ?
H10aC .32621 .38856 -.06711 .07700 Uiso ? ? 1.00000 ? ?
H10cA .63471 .18251 .02665 .05100 Uiso ? ? 1.00000 ? ?
H10cB .51948 .25000 -.06166 .05100 Uiso ? ? 1.00000 ? ?
H14 .84353 -.04012 .38392 .09600 Uiso ? ? 1.00000 ? ?
H15 .63527 -.13313 .26427 .08900 Uiso ? ? 1.00000 ? ?
H16 .43631 -.02342 .14638 .05800 Uiso ? ? 1.00000 ? ?
H17 .97730 .15043 .45916 .10300 Uiso ? ? 1.00000 ? ?
H111A -.03622 .12225 .06053 .06300 Uiso ? ? 1.00000 ? ?
H111B -.07447 .13593 .16336 .06300 Uiso ? ? 1.00000 ? ?
H111C .07080 .05688 .15381 .06300 Uiso ? ? 1.00000 ? ?
H122 .24429 .07009 .30986 .10800 Uiso ? ? 1.00000 ? ?
H123 .37797 .07307 .48606 .18300 Uiso ? ? 1.00000 ? ?
H124 .44923 .25000 .56847 .25200 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 48 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 56 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
F ? 0 6 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 6 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 2 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 2 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Pd ? 0 2 -1.177 1.007 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10a Pd C10c . . . 86.58(12) ?
C10a Pd N11 . . . 173.18(11) ?
C10a Pd P1 . . . 92.03(10) ?
C10a Pd C10a . . 4 87.02(14) ?
C10a Pd N11 . . 4 97.97(11) ?
C10c Pd N11 . . . 89.07(10) ?
C10c Pd P1 . . . 178.09(11) ?
C10c Pd C10a . . 4 86.58(12) ?
C10c Pd N11 . . 4 89.07(10) ?
N11 Pd P1 . . . 92.43(7) ?
N11 Pd C10a . . 4 97.97(11) ?
N11 Pd N11 . . 4 76.69(8) ?
P1 Pd C10a . . 4 92.03(10) ?
P1 Pd N11 . . 4 92.43(7) ?
C10a Pd N11 4 . 4 173.18(11) ?
Pd C10a H10aA . . . 107.6(3) ?
Pd C10a H10aB . . . 106.7(2) ?
Pd C10a H10aC . . . 110.8(3) ?
H10aA C10a H10aB . . . 108.9(3) ?
H10aA C10a H10aC . . . 113.7(3) ?
H10aB C10a H10aC . . . 108.8(4) ?
Pd C10c H10cA . . . 111.0(3) ?
Pd C10c H10cB . . . 110.3(3) ?
Pd C10c H10cA . . 4 111.0(3) ?
H10cA C10c H10cB . . . 108.0(3) ?
H10cA C10c H10cA . . 4 108.2(3) ?
H10cB C10c H10cA . . 4 108.0(3) ?
Pd N11 C12 . . . 112.92(17) ?
Pd N11 C16 . . . 128.47(18) ?
C12 N11 C16 . . . 118.4(2) ?
N11 C12 C13 . . . 122.4(3) ?
N11 C12 C12 . . 4 118.2(2) ?
C13 C12 C12 . . 4 119.3(2) ?
C12 C13 C14 . . . 116.9(3) ?
C12 C13 C17 . . . 119.7(4) ?
C14 C13 C17 . . . 123.5(3) ?
C13 C14 C15 . . . 120.0(4) ?
C13 C14 H14 . . . 120.0(4) ?
C15 C14 H14 . . . 120.0(5) ?
C14 C15 C16 . . . 120.2(4) ?
C14 C15 H15 . . . 120.9(4) ?
C16 C15 H15 . . . 118.9(4) ?
N11 C16 C15 . . . 122.1(3) ?
N11 C16 H16 . . . 118.0(3) ?
C15 C16 H16 . . . 119.9(3) ?
C13 C17 H17 . . . 119.7(5) ?
C13 C17 C17 . . 4 121.0(3) ?
H17 C17 C17 . . 4 119.3(4) ?
Pd P1 C111 . . . 116.00(12) ?
Pd P1 C121 . . . 109.68(14) ?
Pd P1 C111 . . 4 116.00(12) ?
C111 P1 C121 . . . 105.84(14) ?
C111 P1 C111 . . 4 102.52(14) ?
C121 P1 C111 . . 4 105.84(14) ?
P1 C111 H111A . . . 110.1(3) ?
P1 C111 H111B . . . 110.4(2) ?
P1 C111 H111C . . . 110.3(2) ?
H111A C111 H111B . . . 108.6(3) ?
H111A C111 H111C . . . 108.6(3) ?
H111B C111 H111C . . . 108.9(3) ?
P1 C121 C122 . . . 119.5(2) ?
P1 C121 C122 . . 4 119.5(2) ?
C122 C121 C122 . . 4 120.9(4) ?
C121 C122 C123 . . . 118.2(6) ?
C121 C122 H122 . . . 120.1(3) ?
C123 C122 H122 . . . 121.7(6) ?
C122 C123 C124 . . . 121.6(7) ?
C122 C123 H123 . . . 118.7(8) ?
C124 C123 H123 . . . 119.7(5) ?
C123 C124 H124 . . . 120.2(4) ?
C123 C124 C123 . . 4 119.5(6) ?
H124 C124 C123 . . 4 120.2(4) ?
O11 S1 O13 . . . 114.62(12) ?
O11 S1 C0 . . . 103.77(15) ?
O11 S1 O11 . . '4 545' 115.62(15) ?
O13 S1 C0 . . . 102.0(2) ?
O13 S1 O11 . . '4 545' 114.62(12) ?
C0 S1 O11 . . '4 545' 103.77(15) ?
S1 C0 F1 . . . 111.2(3) ?
S1 C0 F2 . . . 112.3(3) ?
S1 C0 F1 . . '4 545' 111.2(3) ?
F1 C0 F2 . . . 107.2(3) ?
F1 C0 F1 . . '4 545' 107.5(4) ?
F2 C0 F1 . . '4 545' 107.2(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd C10a . . 2.045(3) ?
Pd C10c . . 2.082(4) ?
Pd N11 . . 2.193(2) ?
Pd P1 . . 2.4222(11) ?
Pd C10a . 4 2.045(3) ?
Pd N11 . 4 2.193(2) ?
C10a H10aA . . .945(3) ?
C10a H10aB . . .962(4) ?
C10a H10aC . . .953(4) ?
C10c H10cA . . .957(2) ?
C10c H10cB . . .951(4) ?
C10c H10cA . 4 .957(2) ?
N11 C12 . . 1.361(3) ?
N11 C16 . . 1.328(4) ?
C12 C13 . . 1.410(4) ?
C12 C12 . 4 1.433(4) ?
C13 C14 . . 1.413(7) ?
C13 C17 . . 1.421(5) ?
C14 C15 . . 1.336(6) ?
C14 H14 . . .959(4) ?
C15 C16 . . 1.402(5) ?
C15 H15 . . .968(4) ?
C16 H16 . . .975(3) ?
C17 H17 . . .957(3) ?
C17 C17 . 4 1.352(7) ?
P1 C111 . . 1.806(3) ?
P1 C121 . . 1.814(4) ?
P1 C111 . 4 1.806(3) ?
C111 H111A . . .957(3) ?
C111 H111B . . .953(4) ?
C111 H111C . . .954(3) ?
C121 C122 . . 1.398(5) ?
C121 C122 . 4 1.398(5) ?
C122 C123 . . 1.403(6) ?
C122 H122 . . .987(5) ?
C123 C124 . . 1.370(9) ?
C123 H123 . . .983(9) ?
C124 H124 . . .936(7) ?
S1 O11 . . 1.418(2) ?
S1 O13 . . 1.426(3) ?
S1 C0 . . 1.828(6) ?
S1 O11 . '4 545' 1.418(2) ?
C0 F1 . . 1.330(4) ?
C0 F2 . . 1.321(6) ?
C0 F1 . '4 545' 1.330(4) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Pd C12 2.997(2) . 4 ?
Pd C12 2.997(2) . . ?
Pd C16 3.193(3) . 4 ?
Pd C16 3.193(3) . . ?
Pd H10aA 2.4985(3) . 4 ?
Pd H10aA 2.4985(3) . . ?
Pd H10aB 2.4986(4) . 4 ?
Pd H10aB 2.4986(4) . . ?
Pd H10aC 2.5449(4) . 4 ?
Pd H10aC 2.5449(4) . . ?
Pd H10cA 2.5847(4) . . ?
Pd H10cA 2.5847(4) . 4 ?
Pd H10cB 2.5720(4) . . ?
C10a C10a 2.816(6) . 4 ?
C10a C10c 2.830(5) . . ?
C10a N11 3.199(3) . 4 ?
C10a P1 3.225(4) . . ?
C10a H10aA 2.661(4) . 4 ?
C10c N11 2.999(4) . . ?
C10c N11 2.999(4) . 4 ?
C10c S1 3.822(4) . '2 655' ?
C10c H10aC 2.552(3) . . ?
C10c H10aC 2.552(3) . 4 ?
N11 N11 2.721(3) . 4 ?
N11 C12 2.398(3) . 4 ?
N11 C13 3.681(4) . 4 ?
N11 C13 2.428(3) . . ?
N11 C14 2.780(5) . . ?
N11 C15 2.390(5) . . ?
N11 P1 3.336(2) . . ?
N11 C121 3.409(5) . . ?
N11 C122 3.377(5) . . ?
N11 H10aB 2.992(2) . 4 ?
N11 H10cA 2.772(2) . . ?
N11 H15 3.245(2) . . ?
N11 H16 1.982(2) . . ?
N11 H122 3.279(2) . . ?
C12 C13 2.454(5) . 4 ?
C12 C14 2.405(6) . . ?
C12 C15 2.721(5) . . ?
C12 C16 2.309(4) . . ?
C12 C17 2.447(3) . . ?
C12 C17 2.815(4) . 4 ?
C13 C13 2.815(6) . 4 ?
C13 C15 2.382(6) . . ?
C13 C16 2.748(4) . . ?
C13 C17 2.413(6) . 4 ?
C13 H14 2.067(4) . . ?
C13 H17 2.070(3) . . ?
C14 C16 2.373(5) . . ?
C14 C17 2.496(7) . . ?
C14 F2 3.584(6) . '1 655' ?
C14 H15 2.014(5) . . ?
C14 H17 2.697(4) . . ?
C15 F2 3.472(5) . '1 655' ?
C15 H14 1.997(4) . . ?
C15 H16 2.068(4) . . ?
C16 P1 4.038(3) . . ?
C16 H15 2.053(3) . . ?
C17 F1 3.342(4) . '2 656' ?
C17 H14 2.700(5) . . ?
C17 H17 2.003(5) . 4 ?
P1 C122 2.782(4) . 4 ?
P1 C122 2.782(4) . . ?
P1 H10aA 3.1417(10) . 4 ?
P1 H10aA 3.1417(10) . . ?
P1 H10aB 3.2489(8) . . ?
P1 H10aB 3.2489(8) . 4 ?
P1 H111A 2.3164(6) . 4 ?
P1 H111A 2.3164(6) . . ?
P1 H111B 2.3172(8) . 4 ?
P1 H111B 2.3172(8) . . ?
P1 H111C 2.3169(5) . . ?
P1 H111C 2.3169(5) . 4 ?
P1 H122 2.8813(7) . 4 ?
P1 H122 2.8813(7) . . ?
C111 C111 2.818(4) . 4 ?
C111 C121 2.888(4) . . ?
C121 C123 2.403(7) . 4 ?
C121 C123 2.403(7) . . ?
C121 C124 2.782(8) . . ?
C121 H122 2.0766(5) . . ?
C121 H122 2.0766(5) . 4 ?
C122 C122 2.432(8) . 4 ?
C122 C123 2.779(10) . 4 ?
C122 C124 2.420(7) . . ?
C122 F1 3.608(6) . '4 545' ?
C122 H123 2.063(4) . . ?
C123 C123 2.367(14) . 4 ?
C123 H122 2.096(6) . . ?
C123 H124 2.011(7) . . ?
C124 H123 2.0432(8) . 4 ?
C124 H123 2.0432(8) . . ?
S1 F1 2.621(3) . '4 545' ?
S1 F1 2.621(3) . . ?
S1 F2 2.631(4) . . ?
S1 H10aA 3.4286(9) . '2 545' ?
S1 H10aA 3.4286(9) . 3 ?
S1 H10cB 3.2908(12) . '2 645' ?
S1 H15 3.6043(10) . . ?
S1 H15 3.6043(10) . '4 545' ?
S1 H16 3.3772(8) . '4 545' ?
S1 H16 3.3772(8) . . ?
S1 H124 3.6065(10) . '2 646' ?
O11 O11 2.401(3) . '4 545' ?
O11 O13 2.394(4) . . ?
O11 C0 2.567(6) . . ?
O11 F1 2.951(4) . . ?
O11 F2 2.976(4) . . ?
O11 H10aA 2.633(2) . 3 ?
O11 H16 2.685(3) . '4 545' ?
O11 H111C 2.460(2) . '4 545' ?
O13 C0 2.542(7) . . ?
O13 F1 2.923(5) . . ?
O13 F1 2.923(5) . '4 545' ?
O13 H15 2.421(3) . '4 545' ?
O13 H15 2.421(3) . . ?
O13 H124 2.434(3) . '2 646' ?
F1 F1 2.146(5) . '4 545' ?
F1 F2 2.133(4) . . ?
F1 H14 3.055(3) . '4 445' ?
F1 H17 3.016(3) . '2 646' ?
F1 H122 2.840(3) . '4 545' ?
F1 H124 3.330(3) . '2 646' ?
F2 H10aA 3.087(3) . '2 545' ?
F2 H10aA 3.087(3) . 3 ?
F2 H14 3.169(3) . '4 445' ?
F2 H14 3.169(3) . '1 455' ?
F2 H15 2.970(3) . '4 445' ?
F2 H15 2.970(3) . '1 455' ?
H10aA H10aA 2.1972(4) . 4 ?
H10aA H10aB 1.55134(18) . . ?
H10aA H10aC 1.58940(17) . . ?
H10aB H10aC 1.55812(15) . . ?
H10aB H16 2.2204(2) . 4 ?
H10aC H10cB 2.2557(3) . . ?
H10cA H10cA 1.5513(3) . 4 ?
H10cA H10cB 1.54460(14) . . ?
H14 H15 2.3136(2) . . ?
H15 H16 2.3552(2) . . ?
H17 H17 2.2887(5) . 4 ?
H111A H111B 1.5514(2) . . ?
H111A H111C 1.55129(15) . . ?
H111B H111C 1.55142(16) . . ?
H111C H122 2.2575(3) . . ?
H122 H123 2.3932(3) . . ?
H123 H124 2.3289(4) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
